4-[(3aR,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;tert-butyl (3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine-1-carboxylate;4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;N-ethyl-N-propan-2-ylpropan-2-amine

C66H90ClN11O8 — CID 158436093

About 4-[(3aR,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;tert-butyl (3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine-1-carboxylate;4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;N-ethyl-N-propan-2-ylpropan-2-amine

4-[(3aR,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;tert-butyl (3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine-1-carboxylate;4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;N-ethyl-N-propan-2-ylpropan-2-amine (PubChem CID 158436093) has the molecular formula C66H90ClN11O8 and a molecular weight of 1200.97 g/mol. Its IUPAC name is 4-[(3aR,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;tert-butyl (3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine-1-carboxylate;4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;N-ethyl-N-propan-2-ylpropan-2-amine.

Molecular Properties

• Compound Name: 4-[(3aR,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;tert-butyl (3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine-1-carboxylate;4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;N-ethyl-N-propan-2-ylpropan-2-amine
• PubChem CID: 158436093
• Molecular Formula: C66H90ClN11O8
• Molecular Weight: 1200.97 g/mol
• Exact Mass: 1199.67
• IUPAC Name: 4-[(3aR,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;tert-butyl (3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine-1-carboxylate;4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;N-ethyl-N-propan-2-ylpropan-2-amine
• SMILES: CC(C)(C)OC(=O)N1CC[C@@H]2CN(c3cc(C(=O)O)nc4c3c(C3CCC3)nn4-c3ccccc3)CC[C@@H]21.CC(C)(C)OC(=O)N1CC[C@@H]2CNCC[C@@H]21.CCN(C(C)C)C(C)C.O=C(O)c1cc(Cl)c2c(C3CCC3)nn(-c3ccccc3)c2n1
• InChI: InChI=1S/C29H35N5O4.C17H14ClN3O2.C12H22N2O2.C8H19N/c1-29(2,3)38-28(37)33-15-12-19-17-32(14-13-22(19)33)23-16-21(27(35)36)30-26-24(23)25(18-8-7-9-18)31-34(26)20-10-5-4-6-11-20;18-12-9-13(17(22)23)19-16-14(12)15(10-5-4-6-10)20-21(16)11-7-2-1-3-8-11;1-12(2,3)16-11(15)14-7-5-9-8-13-6-4-10(9)14;1-6-9(7(2)3)8(4)5/h4-6,10-11,16,18-19,22H,7-9,12-15,17H2,1-3H3,(H,35,36);1-3,7-10H,4-6H2,(H,22,23);9-10,13H,4-8H2,1-3H3;7-8H,6H2,1-5H3/t19-,22+;;9-,10+;/m1.1./s1
• InChIKey: HCFWNOVTGBCFOF-UAPDKKQXSA-N
• XLogP: 12.99
• TPSA: 213.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1200.97
LogP ≤ 5	12.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;tert-butyl (3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine-1-carboxylate;4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;N-ethyl-N-propan-2-ylpropan-2-amine?

The IUPAC name of 4-[(3aR,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;tert-butyl (3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine-1-carboxylate;4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;N-ethyl-N-propan-2-ylpropan-2-amine (CID 158436093) is 4-[(3aR,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;tert-butyl (3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine-1-carboxylate;4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;N-ethyl-N-propan-2-ylpropan-2-amine.

What is the SMILES notation for 4-[(3aR,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;tert-butyl (3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine-1-carboxylate;4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;N-ethyl-N-propan-2-ylpropan-2-amine?

The canonical SMILES for 4-[(3aR,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;tert-butyl (3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine-1-carboxylate;4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;N-ethyl-N-propan-2-ylpropan-2-amine is CC(C)(C)OC(=O)N1CC[C@@H]2CN(c3cc(C(=O)O)nc4c3c(C3CCC3)nn4-c3ccccc3)CC[C@@H]21.CC(C)(C)OC(=O)N1CC[C@@H]2CNCC[C@@H]21.CCN(C(C)C)C(C)C.O=C(O)c1cc(Cl)c2c(C3CCC3)nn(-c3ccccc3)c2n1.

What is the InChIKey of 4-[(3aR,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;tert-butyl (3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine-1-carboxylate;4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;N-ethyl-N-propan-2-ylpropan-2-amine?

The InChIKey is HCFWNOVTGBCFOF-UAPDKKQXSA-N. The full InChI is InChI=1S/C29H35N5O4.C17H14ClN3O2.C12H22N2O2.C8H19N/c1-29(2,3)38-28(37)33-15-12-19-17-32(14-13-22(19)33)23-16-21(27(35)36)30-26-24(23)25(18-8-7-9-18)31-34(26)20-10-5-4-6-11-20;18-12-9-13(17(22)23)19-16-14(12)15(10-5-4-6-10)20-21(16)11-7-2-1-3-8-11;1-12(2,3)16-11(15)14-7-5-9-8-13-6-4-10(9)14;1-6-9(7(2)3)8(4)5/h4-6,10-11,16,18-19,22H,7-9,12-15,17H2,1-3H3,(H,35,36);1-3,7-10H,4-6H2,(H,22,23);9-10,13H,4-8H2,1-3H3;7-8H,6H2,1-5H3/t19-,22+;;9-,10+;/m1.1./s1.

What are the key properties of 4-[(3aR,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;tert-butyl (3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine-1-carboxylate;4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;N-ethyl-N-propan-2-ylpropan-2-amine?

4-[(3aR,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;tert-butyl (3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine-1-carboxylate;4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;N-ethyl-N-propan-2-ylpropan-2-amine has a molecular weight of 1200.97 g/mol, XLogP of 12.99, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3aR,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;tert-butyl (3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine-1-carboxylate;4-chloro-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;N-ethyl-N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 158436093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).